2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 397516
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(CN(Cc2cc3c(nccc3)cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H31N3O2/c1-19-14-20(6-8-25(19)30-2)17-28-12-11-27(18-23(28)9-13-29)16-21-5-7-24-22(15-21)4-3-10-26-24/h3-8,10,14-15,23,29H,9,11-13,16-18H2,1-2H3
• InChIKey: YYJVJNXVGSRYGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-4-(6-quinolinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61620045
• LogD (pH = 7.4): 2.3999202
• Log P: 3.4292648
• 摩尔折射率: 121.517 cm^3
• 极化性: 48.55141 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.08
• LOG S: -2.16
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6